2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate

C17H18Cl3NO6 — CID 118450137

IUPAC2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate
SMILESO=C(CN1C2C(O)[C@@H]3OC(c4ccccc4)OCC3O[C@@H]21)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H18Cl3NO6/c18-17(19,20)8-25-11(22)6-21-12-13(23)14-10(26-15(12)21)7-24-16(27-14)9-4-2-1-3-5-9/h1-5,10,12-16,23H,6-8H2/t10?,12?,13?,14-,15+,16?,21?/m1/s1
InChIKeyCMAORHNCBZMNCB-VVVFVGPPSA-N
MW438.69 g/mol
LogP1.78
Rot. Bonds4

About 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate

2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate (PubChem CID 118450137) has the molecular formula C17H18Cl3NO6 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate
PubChem CID118450137
Molecular FormulaC17H18Cl3NO6
Molecular Weight438.69 g/mol
Exact Mass437.02
IUPAC Name2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate
SMILESO=C(CN1C2C(O)[C@@H]3OC(c4ccccc4)OCC3O[C@@H]21)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H18Cl3NO6/c18-17(19,20)8-25-11(22)6-21-12-13(23)14-10(26-15(12)21)7-24-16(27-14)9-4-2-1-3-5-9/h1-5,10,12-16,23H,6-8H2/t10?,12?,13?,14-,15+,16?,21?/m1/s1
InChIKeyCMAORHNCBZMNCB-VVVFVGPPSA-N
XLogP1.78
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.69
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 118437041
(3S,6R,7S)-4-methyl-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-6-ol
CID 126591222
[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
CID 102508322
(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one
CID 23255422
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-naphthalen-1-ylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 102490432
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2R,4aR,6R,7R,8R,8aS)-6-[(2R)-2,3-dihydroxy-2-methylpropoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 57343453
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 102419427
8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 167154170

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate?
The IUPAC name of 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate (CID 118450137) is 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate is O=C(CN1C2C(O)[C@@H]3OC(c4ccccc4)OCC3O[C@@H]21)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate?
The InChIKey is CMAORHNCBZMNCB-VVVFVGPPSA-N. The full InChI is InChI=1S/C17H18Cl3NO6/c18-17(19,20)8-25-11(22)6-21-12-13(23)14-10(26-15(12)21)7-24-16(27-14)9-4-2-1-3-5-9/h1-5,10,12-16,23H,6-8H2/t10?,12?,13?,14-,15+,16?,21?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate?
2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate has a molecular weight of 438.69 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate is sourced from PubChem (CID 118450137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).